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Search term: MF = 'C_{17}H_{12}ClNO_{5}'
ChemSpider 2D Image | [2-(1,3-Benzodioxol-5-yl)cyclopropyl](4-chloro-3-nitrophenyl)methanone | C17H12ClNO5

[2-(1,3-Benzodioxol-5-yl)cyclopropyl](4-chloro-3-nitrophenyl)methanone

  • Molecular FormulaC17H12ClNO5
  • Average mass345.734 Da
  • Monoisotopic mass345.040405 Da
  • ChemSpider ID3005887

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[2-(1,3-Benzodioxol-5-yl)cyclopropyl](4-chlor-3-nitrophenyl)methanon [German] [ACD/IUPAC Name]
[2-(1,3-Benzodioxol-5-yl)cyclopropyl](4-chloro-3-nitrophenyl)methanone [ACD/IUPAC Name]
[2-(1,3-Benzodioxol-5-yl)cyclopropyl](4-chloro-3-nitrophényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [2-(1,3-benzodioxol-5-yl)cyclopropyl](4-chloro-3-nitrophenyl)- [ACD/Index Name]
338415-90-0 [RN]
5-[2-(4-chloro-3-nitrobenzoyl)cyclopropyl]-2H-1,3-benzodioxole
MFCD01315530 [MDL number]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 486.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.2±3.0 kJ/mol
    Flash Point: 247.7±28.7 °C
    Index of Refraction: 1.668
    Molar Refractivity: 85.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 333.05
    ACD/KOC (pH 5.5): 2224.40
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 333.05
    ACD/KOC (pH 7.4): 2224.40
    Polar Surface Area: 81 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 68.5±3.0 dyne/cm
    Molar Volume: 229.4±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.74E-009  (Modified Grain method)
    Subcooled liquid VP: 3.75E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.549
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.926 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.740E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -7.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5924
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0191  (months      )
   Biowin4 (Primary Survey Model) :   3.0335  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2696
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3546
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5E-005 Pa (3.75E-007 mm Hg)
  Log Koa (Koawin est  ): 11.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.06 
       Octanol/air (Koa) model:  0.0311 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.684 
       Mackay model           :  0.828 
       Octanol/air (Koa) model:  0.713 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 274.2516 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.080 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.756 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  136.5
      Log Koc:  2.135 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.957 (BCF = 9.066)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.25E+006  hours   (1.354E+005 days)
    Half-Life from Model Lake : 3.545E+007  hours   (1.477E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00503         0.705        1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.496           1.3e+004     0          
     Persistence Time: 2.34e+003 hr

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